|
III.G.11. |
Comparison of polarizabilities for MP2=FULL/cc-pVDZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.249 | ||
| ClF3 | Chlorine trifluoride | 2.865 | 7.483 | -4.619 |
| N2 | Nitrogen diatomic | -2.856 | 1.710 | -4.567 |
| NaLi | lithium sodium | 35.563 | 39.999 | -4.437 |
| ClF3 | Chlorine trifluoride | 3.126 | 7.483 | -4.357 |
| SiH3Cl | chlorosilane | 4.796 | 9.113 | -4.317 |
| PBr3 | Phosphorus tribromide | 10.189 | 14.380 | -4.191 |
| C16H10 | Pyrene | 25.724 | 29.720 | -3.996 |
| GeCl4 | Germanium Tetrachloride | 8.987 | 12.490 | -3.503 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.383 | 17.886 | -3.503 |
| AsCl3 | Arsenous trichloride | 8.121 | 11.370 | -3.250 |
| BBr3 | Boron tribromide | 8.318 | 11.351 | -3.033 |
| CCl3CHO | trichloroacetaldehyde | 7.489 | 10.500 | -3.012 |
| CH2Br2 | dibromomethane | 5.705 | 8.680 | -2.975 |
| Cl2CS | Thiophosgene | 6.601 | 9.573 | -2.972 |
| CSe2 | Carbon diselenide | 8.301 | 11.269 | -2.968 |
| CCl4 | Carbon tetrachloride | 7.051 | 10.002 | -2.952 |
| CCl4 | Carbon tetrachloride | 7.051 | 10.002 | -2.952 |
| BCl3 | Borane, trichloro- | 5.781 | 8.700 | -2.919 |
| As4 | Arsenic tetramer | 14.631 | 17.293 | -2.663 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.859 | 8.401 | -2.542 |
| CS2 | Carbon disulfide | 6.215 | 8.749 | -2.534 |
| CHCl3 | Chloroform | 5.609 | 8.129 | -2.520 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.112 | 15.610 | -2.498 |
| CH3CHBrCH3 | i-propyl bromide | 7.169 | 9.600 | -2.431 |
| CH2Cl2 | Methylene chloride | 4.243 | 6.659 | -2.416 |
| HCCCl | Chloroacetylene | 3.760 | 6.070 | -2.310 |
| C10H8 | naphthalene | 15.166 | 17.400 | -2.234 |
| C10H22 | Decane | 16.918 | 19.100 | -2.182 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.851 | 8.000 | -2.149 |
| C9H20 | Nonane | 15.222 | 17.370 | -2.148 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.642 | 13.729 | -2.087 |
| CF2Cl2 | difluorodichloromethane | 4.290 | 6.370 | -2.080 |
| C6H15N | triethylamine | 11.317 | 13.380 | -2.063 |
| BrCN | Cyanogen bromide | 3.772 | 5.824 | -2.051 |
| Cl2 | Chlorine diatomic | 2.603 | 4.610 | -2.007 |
| NO2 | Nitrogen dioxide | 0.945 | 2.910 | -1.966 |
| NO2 | Nitrogen dioxide | 0.950 | 2.910 | -1.960 |
| H2Se | Hydrogen selenide | 2.813 | 4.770 | -1.958 |
| H2Se | Hydrogen selenide | 2.813 | 4.770 | -1.958 |
| BeH2 | beryllium dihydride | 2.383 | 4.340 | -1.957 |
| CH3Br | methyl bromide | 3.678 | 5.610 | -1.932 |
| CH3CH2CH2Br | n-propyl bromide | 7.151 | 9.070 | -1.919 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.630 | 6.499 | -1.869 |
| CH3SCH3 | Dimethyl sulfide | 5.707 | 7.550 | -1.843 |
| C2H4S | Thiirane | 5.067 | 6.910 | -1.843 |
| C2H5Br | Ethyl bromide | 5.440 | 7.280 | -1.841 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.664 | 6.499 | -1.835 |
| P | Phosphorus atom | 1.826 | 3.630 | -1.804 |
| C6H12 | hex-1-ene | 9.876 | 11.650 | -1.774 |
| CH3CH2SH | ethanethiol | 5.620 | 7.380 | -1.760 |
| C2H6O2S | Dimethyl sulfone | 6.654 | 8.401 | -1.747 |
| CH2ClCH2OH | 2-Chloroethanol | 5.141 | 6.880 | -1.739 |
| O3 | Ozone | 1.351 | 3.079 | -1.729 |
| C6H5F | Fluorobenzene | 8.475 | 10.200 | -1.725 |
| CH3CH2SH | ethanethiol | 5.660 | 7.380 | -1.719 |
| CF3Cl | Methane, chlorotrifluoro- | 2.982 | 4.650 | -1.668 |
| CH3CH2CH2CN | Butanenitrile | 6.769 | 8.400 | -1.631 |
| C4H5N | Pyrrole | 6.338 | 7.940 | -1.601 |
| SeF6 | Selenium hexafluoride | 3.738 | 5.320 | -1.582 |
| C5H10O | 3-Pentanone | 8.353 | 9.930 | -1.577 |
| CHCCH2CH3 | 1-Butyne | 5.845 | 7.410 | -1.565 |
| C4H4O | Furan | 5.681 | 7.230 | -1.549 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.205 | 7.700 | -1.495 |
| CH2CHCHO | Acrolein | 4.892 | 6.379 | -1.487 |
| C4H10O | Methyl propyl ether | 7.383 | 8.860 | -1.477 |
| AsH3 | Arsine | 3.995 | 5.468 | -1.473 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.497 | 7.969 | -1.472 |
| C6H6 | Benzene | 8.495 | 9.959 | -1.464 |
| H2S | Hydrogen sulfide | 2.170 | 3.631 | -1.460 |
| H2S | Hydrogen sulfide | 2.172 | 3.631 | -1.459 |
| C3H7OC3H7 | di-n-propyl ether | 10.762 | 12.219 | -1.458 |
| C5H8O | Cyclopentanone | 7.813 | 9.250 | -1.437 |
| C3H4N2 | 1H-Imidazole | 5.657 | 7.090 | -1.432 |
| C2F6 | hexafluoroethane | 3.252 | 4.668 | -1.416 |
| CH3Cl | Methyl chloride | 3.003 | 4.416 | -1.413 |
| OCS | Carbonyl sulfide | 3.679 | 5.090 | -1.411 |
| CH3Cl | Methyl chloride | 3.005 | 4.416 | -1.411 |
| CH3CCH | propyne | 4.142 | 5.550 | -1.408 |
| CH3CH2COOH | Propanoic Acid | 5.570 | 6.960 | -1.391 |
| CH2CHCHO | Acrolein | 5.006 | 6.379 | -1.373 |
| Si2H6 | disilane | 8.037 | 9.410 | -1.373 |
| C10H16 | adamantane | 14.573 | 15.930 | -1.357 |
| CF3CHF2 | pentafluoroethane | 3.270 | 4.623 | -1.354 |
| C4H2 | Diacetylene | 5.460 | 6.811 | -1.351 |
| C4H2 | Diacetylene | 5.460 | 6.811 | -1.351 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.731 | 8.049 | -1.318 |
| CH2CHCH2CH3 | 1-Butene | 6.518 | 7.830 | -1.312 |
| C4H8O2 | Ethyl acetate | 7.323 | 8.620 | -1.297 |
| C3H7ONO | Propyl nitrite | 7.209 | 8.500 | -1.291 |
| C4H10O | 1-Butanol | 7.284 | 8.570 | -1.286 |
| SF6 | Sulfur Hexafluoride | 3.207 | 4.490 | -1.283 |
| SF6 | Sulfur Hexafluoride | 3.207 | 4.490 | -1.283 |
| C4H10O | Ethoxy ethane | 7.451 | 8.730 | -1.279 |
| HCl | Hydrogen chloride | 1.253 | 2.515 | -1.262 |
| HCl | Hydrogen chloride | 1.254 | 2.515 | -1.261 |
| CH3SH | Methanethiol | 3.927 | 5.186 | -1.259 |
| CH3SH | Methanethiol | 3.928 | 5.186 | -1.259 |
| C2N2 | Cyanogen | 3.759 | 5.015 | -1.256 |
| C3H6O3 | 1,3,5-Trioxane | 5.822 | 7.020 | -1.197 |
| C3F6 | hexafluoropropene | 4.644 | 5.838 | -1.195 |
| CH2CO | Ketene | 3.217 | 4.400 | -1.183 |
| N2H4 | Hydrazine | 2.281 | 3.460 | -1.179 |
| HCOOC2H5 | Ethyl formate | 5.705 | 6.880 | -1.175 |
| CH3CH2CHO | Propanal | 5.179 | 6.350 | -1.170 |
| CH2CHCH3 | Propene | 4.822 | 5.990 | -1.167 |
| CH3CH2CH2CH3 | Butane | 6.859 | 8.020 | -1.161 |
| C2H2 | Acetylene | 2.328 | 3.487 | -1.159 |
| CH3CH(CH3)CH3 | Isobutane | 6.852 | 8.009 | -1.158 |
| GeF4 | Germanium tetrafluoride | 2.893 | 4.050 | -1.157 |
| GeF4 | Germanium tetrafluoride | 2.893 | 4.050 | -1.157 |
| C2H5CN | ethyl cyanide | 5.099 | 6.240 | -1.141 |
| CH3OCH3 | Dimethyl ether | 4.060 | 5.160 | -1.100 |
| Ar | Argon atom | 0.566 | 1.664 | -1.098 |
| C2H4 | Ethylene | 3.091 | 4.188 | -1.096 |
| C2H4 | Ethylene | 3.091 | 4.188 | -1.096 |
| CH3NO2 | Methane, nitro- | 3.704 | 4.800 | -1.095 |
| CH3NO2 | Methane, nitro- | 3.705 | 4.800 | -1.095 |
| NF3 | Nitrogen trifluoride | 1.715 | 2.810 | -1.095 |
| CH3CH2OH | Ethanol | 4.030 | 5.112 | -1.083 |
| CH3COCH3 | Acetone | 5.188 | 6.270 | -1.082 |
| SO2 | Sulfur dioxide | 2.822 | 3.882 | -1.060 |
| CHONH2 | formamide | 3.023 | 4.080 | -1.057 |
| CH2CCH2 | allene | 4.640 | 5.690 | -1.050 |
| CHONH2 | formamide | 3.031 | 4.080 | -1.049 |
| C3H6 | Cyclopropane | 4.596 | 5.640 | -1.044 |
| C3H7OH | 1-Propanol | 5.635 | 6.670 | -1.035 |
| F2SO | Thionyl Fluoride | 2.917 | 3.927 | -1.010 |
| C2H4O | Ethylene oxide | 3.455 | 4.431 | -0.975 |
| CHF3 | Methane, trifluoro- | 1.829 | 2.801 | -0.972 |
| SiH4 | Silane | 3.833 | 4.777 | -0.945 |
| SiH4 | Silane | 3.833 | 4.777 | -0.945 |
| CH2F2 | Methane, difluoro- | 1.854 | 2.761 | -0.907 |
| SO3 | Sulfur trioxide | 3.390 | 4.297 | -0.907 |
| HCOOH | Formic acid | 2.427 | 3.319 | -0.892 |
| HCOOH | Formic acid | 2.427 | 3.319 | -0.892 |
| PF5 | Phosphorus pentafluoride | 2.776 | 3.650 | -0.874 |
| PH3 | Phosphine | 3.367 | 4.237 | -0.870 |
| PH3 | Phosphine | 3.368 | 4.237 | -0.869 |
| N2O | Nitrous oxide | 2.137 | 2.998 | -0.861 |
| N2O | Nitrous oxide | 2.138 | 2.998 | -0.860 |
| HCOOH | Formic acid | 2.461 | 3.319 | -0.858 |
| O2 | Oxygen diatomic | 0.708 | 1.562 | -0.853 |
| O2 | Oxygen diatomic | 0.709 | 1.562 | -0.853 |
| O2 | Oxygen diatomic | 0.718 | 1.562 | -0.844 |
| NO | Nitric oxide | 0.856 | 1.698 | -0.842 |
| NO | Nitric oxide | 0.857 | 1.698 | -0.841 |
| CH3NH2 | methyl amine | 2.917 | 3.754 | -0.836 |
| CH3NH2 | methyl amine | 2.917 | 3.754 | -0.836 |
| CH3OH | Methyl alcohol | 2.374 | 3.210 | -0.836 |
| CH3CN | Acetonitrile | 3.462 | 4.280 | -0.818 |
| H2CO | Formaldehyde | 1.954 | 2.770 | -0.815 |
| H2CO | Formaldehyde | 1.955 | 2.770 | -0.815 |
| H2CO | Formaldehyde | 1.956 | 2.770 | -0.813 |
| NH3 | Ammonia | 1.291 | 2.103 | -0.812 |
| NH3 | Ammonia | 1.292 | 2.103 | -0.811 |
| HCN | Hydrogen cyanide | 1.802 | 2.593 | -0.791 |
| HCN | Hydrogen cyanide | 1.803 | 2.593 | -0.790 |
| C | Carbon atom | 1.024 | 1.760 | -0.736 |
| H2O | Water | 0.772 | 1.501 | -0.729 |
| H2O | Water | 0.773 | 1.501 | -0.728 |
| C3H8 | Propane | 5.222 | 5.921 | -0.700 |
| C3H8 | Propane | 5.222 | 5.921 | -0.699 |
| CH3CHO | Acetaldehyde | 3.623 | 4.278 | -0.655 |
| CH3F | Methyl fluoride | 1.898 | 2.540 | -0.641 |
| CH3F | Methyl fluoride | 1.900 | 2.540 | -0.640 |
| C2H6 | Ethane | 3.587 | 4.226 | -0.639 |
| C2H6 | Ethane | 3.587 | 4.226 | -0.639 |
| CO | Carbon monoxide | 1.331 | 1.953 | -0.622 |
| B2H6 | Diborane | 4.507 | 5.115 | -0.608 |
| B2H6 | Diborane | 4.508 | 5.115 | -0.608 |
| F2 | Fluorine diatomic | 0.565 | 1.160 | -0.595 |
| CO2 | Carbon dioxide | 1.914 | 2.507 | -0.594 |
| CO2 | Carbon dioxide | 1.914 | 2.507 | -0.594 |
| H | Hydrogen atom | 0.093 | 0.667 | -0.574 |
| H | Hydrogen atom | 0.093 | 0.667 | -0.574 |
| GeH4 | Germane | 4.216 | 4.770 | -0.554 |
| GeH4 | Germane | 4.216 | 4.770 | -0.554 |
| O | Oxygen atom | 0.269 | 0.802 | -0.533 |
| N2 | Nitrogen diatomic | 1.208 | 1.710 | -0.502 |
| N2 | Nitrogen diatomic | 1.208 | 1.710 | -0.502 |
| N2 | Nitrogen diatomic | 1.208 | 1.710 | -0.502 |
| CH4 | Methane | 1.947 | 2.448 | -0.501 |
| CH4 | Methane | 1.947 | 2.448 | -0.501 |
| CO | Carbon monoxide | 1.464 | 1.953 | -0.489 |
| HF | Hydrogen fluoride | 0.364 | 0.800 | -0.436 |
| HF | Hydrogen fluoride | 0.364 | 0.800 | -0.436 |
| F | Fluorine atom | 0.135 | 0.557 | -0.422 |
| H2 | Hydrogen diatomic | 0.437 | 0.787 | -0.351 |
| Ne | Neon atom | 0.071 | 0.381 | -0.310 |
| Ne | Neon atom | 0.071 | 0.381 | -0.310 |
| He | Helium atom | 0.045 | 0.208 | -0.163 |
| H2+ | Hydrogen cation | 0.313 | 0.469 | -0.157 |
| Be | Beryllium atom | 6.021 | 5.600 | 0.421 |
| C10H8 | Azulene | 16.890 | 15.520 | 1.370 |
| CaO | Calcium monoxide | 10.847 | 2.841 | 8.007 |